Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84133 | Target Info | |||
| Target Name | Phosphodiesterase 10A (PDE10) | ||||
| Synonyms | cAMP and cAMPinhibited cGMP 3',5'cyclic phosphodiesterase 10A; cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE10A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1)N(C(=N2)C=CC3=CC=CC4=C3N=CC=C4)C5=CC(=CC=C5)OCCCN6CCN(CC6)C | ||||
| InChI | 1S/C33H35N5O/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37/h3-5,7-16,23-24H,6,17-22H2,1-2H3/b15-13+ | ||||
| InChIKey | KQVBPBWJTADBHJ-FYWRMAATSA-N | ||||
| PubChem Compound ID | 154700483 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7BPI The crystal structue of PDE10A complexed with 14 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
GLMQFTLPVR
467 LCKEIELFHF477 DIGPFENMWP487 GIFVYMVHRS497 CGTSCFELEK507 LCRFIMSVKK 517 NYRRVPYHNW527 KHAVTVAHCM537 YAILQNNHTL547 FTDLERKGLL557 IACLCHDLDH 567 RGFSNSYLQK577 FDHPLAALYS587 TSTMEQHHFS597 QTVSILQLEG607 HNIFSTLSSS 617 EYEQVLEIIR627 KAIIATDLAL637 YFGNRKQLEE647 MYQTGSLNLN657 NQSHRDRVIG 667 LMMTACDLCS677 VTKLWPVTKL687 TANDIYAEFW697 AEGDEMKKLG707 IQPIPMMDRD 717 KKDEVPQGQL727 GFYNAVAIPC737 YTTLTQILPP747 TEPLLKACRD757 NLSQWEKVIR 767 GE
|
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|
|
TYR524
4.751
LEU635
4.348
ALA636
4.459
PHE639
3.713
LEU675
3.711
SER677
3.879
VAL678
3.540
ILE692
3.487
TYR693
2.768
PHE696
3.768
|
|||||
| PDB ID: 6KZE The crystal structue of PDE10A complexed with 4d | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
TLPVRLCKEI
472 ELFHFDIGPF482 ENMWPGIFVY492 MVHRSCGTSC502 FELEKLCRFI512 MSVKKNYRRV 522 PYHNWKHAVT532 VAHCMYAILQ542 NNHTLFTDLE552 RKGLLIACLC562 HDLDHRGFSN 572 SYLQKFDHPL582 AALYSTSTME592 QHHFSQTVSI602 LQLEGHNIFS612 TLSSSEYEQV 622 LEIIRKAIIA632 TDLALYFGNR642 KQLEEMYQTG652 SLNLNNQSHR662 DRVIGLMMTA 672 CDLCSVTKLW682 PVTKLTANDI692 YAEFWAEGDE702 MKKLGIQPIP712 MMDRDKKDEV 722 PQGQLGFYNA732 VAIPCYTTLT742 QILPPTEPLL752 KACRDNLSQW762 EKVIRG |
|||||
|
|
TYR524
4.586
LEU635
3.809
ALA636
4.598
PHE639
3.974
LEU675
3.805
SER677
4.161
VAL678
3.673
ILE692
3.532
TYR693
2.717
PHE696
3.703
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension. Acta Pharm Sin B. 2020 Dec;10(12):2339-2347. | ||||
| REF 2 | Novel Potent and Highly Selective Benzoimidazole-based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties for the Treatment of Pulmonary Arterial Hypertension | ||||
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